MMsINC Database Search


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MMsINC code: MMs02289567

Type: Ionized
Formula: C₂₀H₂₆NO₂+

SMILES:

O(c1ccc(cc1)C(=O)CC[NH+](CC)CC)c1ccc(cc1)C

InChI:

InChI=1/C20H25NO2/c1-4-21(5-2)15-14-20(22)17-8-12-19(13-9-17)23-18-10-6-16(3)7-11-18/h6-13H,4-5,14-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.998 kcal/mol

Physical Properties
Molecular Weight: 312.433 g/mol	logS: -4.35626	SlogP: 3.28482	Reactive groups: 0

Topological Properties
Globularity: 0.0458901	Sterimol/B1: 2.29263	Sterimol/B2: 3.35822	Sterimol/B3: 4.54327
Sterimol/B4: 6.59923	Sterimol/L: 18.9257

Surface and Volume Properties
Accessible surface: 636.592	Positive charged surface: 426.034	Negative charged surface: 210.557	Volume: 341
Hydrophobic surface: 545.108	Hydrophilic surface: 91.484

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02289566
NCID-ZINC01649606